CID 4145218

2,5-bis(bromomethyl)-1-methoxy-4-(3',7'-dimethyloctyloxy)benzene

Structural Information

Molecular Formula
C19H30Br2O2
SMILES
CC(C)CCCC(C)CCOC1=CC(=C(C=C1CBr)OC)CBr
InChI
InChI=1S/C19H30Br2O2/c1-14(2)6-5-7-15(3)8-9-23-19-11-16(12-20)18(22-4)10-17(19)13-21/h10-11,14-15H,5-9,12-13H2,1-4H3
InChIKey
DOKSAXJBKYCNRE-UHFFFAOYSA-N
Compound name
1,4-bis(bromomethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

448.06125 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.06853 185.0
[M+Na]+ 471.05047 192.6
[M-H]- 447.05397 190.5
[M+NH4]+ 466.09507 199.6
[M+K]+ 487.02441 176.5
[M+H-H2O]+ 431.05851 191.0
[M+HCOO]- 493.05945 197.2
[M+CH3COO]- 507.07510 229.2
[M+Na-2H]- 469.03592 184.8
[M]+ 448.06070 223.1
[M]- 448.06180 223.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe